![CAS 735335-61-2 [3-[(3-FLUORO-PHENYLCARBAMOYL)-METHYL]-4-OXO-THIAZOLIDIN-2-YLIDENE]-ACETIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0308351.gif)
CAS RN: 735335-61-2
[3-[(3-FLUORO-PHENYLCARBAMOYL)-METHYL]-4-OXO-THIAZOLIDIN-2-YLIDENE]-ACETIC ACID ETHYL ESTER
- Product code: SSC-182959
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
735335-61-2 / ethyl (2E)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Basic Information
CAS
735335-61-2
Multi CAS
Yes
Molecular Formula
C15FH15N2O4S
Molecular Weight
338.400000
Exact Mass
338.073656
InChI
InChI=1S/C15H15FN2O4S/c1-2-22-15(21)7-14-18(13(20)9-23-14)8-12(19)17-11-5-3-4-10(16)6-11/h3-7H,2,8-9H2,1H3,(H,17,19)/b14-7-
InChIKey
RDUWJGPIUSVVRO-AUWJEWJLSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.92
TPSA
75.71
LogP / Solubility
WLOGP
1.74
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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